2-methyl-4-phenylsulfanylbut-3-yn-2-ol

C11H12OS — CID 12714711

IUPAC2-methyl-4-phenylsulfanylbut-3-yn-2-ol
SMILESCC(C)(O)C#CSc1ccccc1
InChIInChI=1S/C11H12OS/c1-11(2,12)8-9-13-10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyDJEXAFFBQUEHBC-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.51
Rot. Bonds1

About 2-methyl-4-phenylsulfanylbut-3-yn-2-ol

2-methyl-4-phenylsulfanylbut-3-yn-2-ol (PubChem CID 12714711) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-methyl-4-phenylsulfanylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-phenylsulfanylbut-3-yn-2-ol
PubChem CID12714711
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name2-methyl-4-phenylsulfanylbut-3-yn-2-ol
SMILESCC(C)(O)C#CSc1ccccc1
InChIInChI=1S/C11H12OS/c1-11(2,12)8-9-13-10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyDJEXAFFBQUEHBC-UHFFFAOYSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(4-Fluorophenyl)sulfanyl-2-methylpropan-2-ol
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4-Fluoro-2-methyl-3-phenylsulfanylbutan-2-ol
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2,7-Dimethyl-3-(phenylsulfanyl)-3-octen-5-yne-2,7-diol
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(E)-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 10943381
Pent-4-en-1-ynylsulfanylbenzene
CID 14971198
1-Phenylsulfanylpent-1-yn-3-ol
CID 10330220
Benzene, (1-octynylthio)-
CID 10921992
Benzene, (1-heptynylthio)-
CID 11009050
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CID 11063226

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylsulfanylbut-3-yn-2-ol?
The IUPAC name of 2-methyl-4-phenylsulfanylbut-3-yn-2-ol (CID 12714711) is 2-methyl-4-phenylsulfanylbut-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-phenylsulfanylbut-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-phenylsulfanylbut-3-yn-2-ol is CC(C)(O)C#CSc1ccccc1.
What is the InChIKey of 2-methyl-4-phenylsulfanylbut-3-yn-2-ol?
The InChIKey is DJEXAFFBQUEHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-11(2,12)8-9-13-10-6-4-3-5-7-10/h3-7,12H,1-2H3.
What are the key properties of 2-methyl-4-phenylsulfanylbut-3-yn-2-ol?
2-methyl-4-phenylsulfanylbut-3-yn-2-ol has a molecular weight of 192.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylsulfanylbut-3-yn-2-ol is sourced from PubChem (CID 12714711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).